# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:02:14 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-amino-7-(2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}ethyl)-1,7-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncn(CCNC(CO)CO)c2C(=O)N1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 GU7  GU7  2-amino-7-(2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}ethyl)-1,7-dihydro-6H-purin-6-one  ligand  35  19  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GU7
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GU7  N9    N  N     0  -0.477   2.3963  -0.0634   2.5559
 GU7  C8    C  CR15  0   0.114   2.3732   0.4218   1.3327
 GU7  N7    N  NR5   0  -0.475   1.1387   0.6820   0.8759
 GU7  C5    C  CR56  0   0.078   0.2845   0.3244   1.8920
 GU7  C6    C  CR6   0   0.530  -1.1272   0.3796   2.0244
 GU7  O6    O  OC    0  -0.477  -1.9620   0.7642   1.2185
 GU7  N1    N  NR16  0  -0.721  -1.5020  -0.0943   3.2805
 GU7  C2    C  CR6   0   0.664  -0.6503  -0.5370   4.2576
 GU7  N2    N  NH2   0  -0.834  -1.2259  -0.9943   5.3872
 GU7  N3    N  N     0  -0.502   0.6454  -0.5671   4.1206
 GU7  C4    C  CR56  0   0.291   1.0922  -0.1308   2.9222
 GU7  C10   C  CH2   0  -0.323   0.7919   1.1638  -0.4459
 GU7  C11   C  CH2   0  -0.275   0.2651   0.0487  -1.3387
 GU7  N12   N  NH1   0  -0.614  -0.1126   0.6058  -2.6194
 GU7  C13   C  CH1   0  -0.119  -0.5044  -0.3868  -3.6112
 GU7  C14   C  CH2   0  -0.164  -1.3671   0.3113  -4.6574
 GU7  O15   O  OH1   0  -0.672  -1.7619  -0.6259  -5.6303
 GU7  C16   C  CH2   0  -0.149   0.7095  -1.0704  -4.2220
 GU7  O17   O  OH1   0  -0.671   1.4899  -0.1321  -4.9245
 GU7  HC8   H  HCR5  0   0.293   3.2466   0.6113   0.7258
 GU7  HN1   H  HNR6  0   0.425  -2.4972  -0.1081   3.4650
 GU7  HN21  H  HNH2  0   0.406  -0.6149  -1.1513   6.1711
 GU7  HN22  H  HNH2  0   0.409  -2.1656  -0.7206   5.6205
 GU7  H101  H  HCH2  0   0.265   0.0526   1.9583  -0.3427
 GU7  H102  H  HCH2  0   0.272   1.6869   1.6026  -0.8851
 GU7  H111  H  HCH2  0   0.236   1.0594  -0.6868  -1.4804
 GU7  H112  H  HCH2  0   0.215  -0.5629  -0.4727  -0.8370
 GU7  H12   H  HNH1  0   0.346  -0.8882   1.2411  -2.4677
 GU7  H13   H  HCH1  0   0.210  -1.1123  -1.1893  -3.1589
 GU7  H141  H  HCH2  0   0.202  -2.2394   0.7461  -4.1486
 GU7  H142  H  HCH2  0   0.202  -0.8033   1.1446  -5.0928
 GU7  H15   H  HOH1  0   0.457  -2.2561  -0.1611  -6.3106
 GU7  H161  H  HCH2  0   0.200   1.2887  -1.5545  -3.4239
 GU7  H162  H  HCH2  0   0.204   0.3581  -1.8791  -4.8729
 GU7  H17   H  HOH1  0   0.453   2.1774  -0.6117  -5.3939

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 GU7  N9   C8    aromatic  1.316  0.020  1.316
 GU7  N9   C4    aromatic  1.356  0.020  1.356
 GU7  C8   N7    aromatic  1.342  0.020  1.342
 GU7  C8   HC8   single    0.930  0.020  1.080
 GU7  N7   C5    aromatic  1.375  0.020  1.375
 GU7  N7   C10   single    1.449  0.020  1.449
 GU7  C5   C6    aromatic  1.419  0.020  1.419
 GU7  C5   C4    aromatic  1.386  0.020  1.386
 GU7  C6   O6    double    1.222  0.020  1.222
 GU7  C6   N1    aromatic  1.394  0.020  1.394
 GU7  N1   C2    aromatic  1.370  0.020  1.370
 GU7  N1   HN1   single    0.860  0.020  1.020
 GU7  C2   N2    single    1.348  0.020  1.348
 GU7  C2   N3    aromatic  1.303  0.020  1.303
 GU7  N2   HN21  single    0.890  0.020  1.040
 GU7  N2   HN22  single    0.890  0.020  1.040
 GU7  N3   C4    aromatic  1.351  0.020  1.351
 GU7  C10  C11   single    1.523  0.020  1.523
 GU7  C10  H101  single    0.970  0.020  1.090
 GU7  C10  H102  single    0.970  0.020  1.090
 GU7  C11  N12   single    1.447  0.020  1.447
 GU7  C11  H111  single    0.970  0.020  1.090
 GU7  C11  H112  single    0.970  0.020  1.090
 GU7  N12  C13   single    1.457  0.020  1.457
 GU7  N12  H12   single    0.890  0.020  1.040
 GU7  C13  C14   single    1.525  0.020  1.525
 GU7  C13  C16   single    1.521  0.020  1.521
 GU7  C13  H13   single    0.970  0.020  1.090
 GU7  C14  O15   single    1.407  0.020  1.407
 GU7  C14  H141  single    0.970  0.020  1.090
 GU7  C14  H142  single    0.970  0.020  1.090
 GU7  O15  H15   single    0.850  0.020  0.980
 GU7  C16  O17   single    1.408  0.020  1.408
 GU7  C16  H161  single    0.970  0.020  1.090
 GU7  C16  H162  single    0.970  0.020  1.090
 GU7  O17  H17   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 GU7  C4    N9   C8    104.62  3.000
 GU7  HC8   C8   N7    121.23  3.000
 GU7  HC8   C8   N9    124.94  3.000
 GU7  N7    C8   N9    113.83  3.000
 GU7  C10   N7   C5    127.73  3.000
 GU7  C10   N7   C8    126.53  3.000
 GU7  C5    N7   C8    105.64  3.000
 GU7  C4    C5   C6    121.54  3.000
 GU7  C4    C5   N7    105.83  3.000
 GU7  C6    C5   N7    132.61  3.000
 GU7  N1    C6   O6    121.17  3.000
 GU7  N1    C6   C5    109.78  3.000
 GU7  O6    C6   C5    129.06  3.000
 GU7  HN1   N1   C2    118.48  3.000
 GU7  HN1   N1   C6    115.67  3.000
 GU7  C2    N1   C6    125.84  3.000
 GU7  N3    C2   N2    120.33  3.000
 GU7  N3    C2   N1    123.41  3.000
 GU7  N2    C2   N1    116.23  3.000
 GU7  HN22  N2   HN21  115.40  3.000
 GU7  HN22  N2   C2    120.06  3.000
 GU7  HN21  N2   C2    116.52  3.000
 GU7  C4    N3   C2    114.49  3.000
 GU7  N3    C4   C5    124.93  3.000
 GU7  N3    C4   N9    124.99  3.000
 GU7  C5    C4   N9    110.08  3.000
 GU7  H102  C10  H101  107.56  3.000
 GU7  H102  C10  C11   110.05  3.000
 GU7  H101  C10  C11   110.77  3.000
 GU7  H102  C10  N7    107.77  3.000
 GU7  H101  C10  N7    108.56  3.000
 GU7  C11   C10  N7    111.97  3.000
 GU7  H112  C11  H111  106.72  3.000
 GU7  H112  C11  N12   112.94  3.000
 GU7  H111  C11  N12   109.54  3.000
 GU7  H112  C11  C10   109.90  3.000
 GU7  H111  C11  C10   108.53  3.000
 GU7  N12   C11  C10   109.11  3.000
 GU7  H12   N12  C13   108.85  3.000
 GU7  H12   N12  C11   107.97  3.000
 GU7  C13   N12  C11   114.23  3.000
 GU7  H13   C13  C16   106.10  3.000
 GU7  H13   C13  C14   107.60  3.000
 GU7  C16   C13  C14   112.43  3.000
 GU7  H13   C13  N12   111.38  3.000
 GU7  C16   C13  N12   111.41  3.000
 GU7  C14   C13  N12   107.89  3.000
 GU7  H142  C14  H141  106.93  3.000
 GU7  H142  C14  O15   112.07  3.000
 GU7  H141  C14  O15   111.14  3.000
 GU7  H142  C14  C13   109.24  3.000
 GU7  H141  C14  C13   108.20  3.000
 GU7  O15   C14  C13   109.15  3.000
 GU7  H15   O15  C14   108.16  3.000
 GU7  H162  C16  H161  105.98  3.000
 GU7  H162  C16  O17   111.91  3.000
 GU7  H161  C16  O17   111.34  3.000
 GU7  H162  C16  C13   108.32  3.000
 GU7  H161  C16  C13   109.09  3.000
 GU7  O17   C16  C13   110.07  3.000
 GU7  H17   O17  C16   107.92  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 GU7  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 GU7  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 GU7  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 GU7  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 GU7  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 GU7  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 GU7  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 GU7  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 GU7  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 GU7  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 GU7  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 GU7  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 GU7  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 GU7  CONST_14  N3    C4   C5   C6      0.00   0.0  0
 GU7  CONST_15  N3    C2   N1   C6      0.00   0.0  0
 GU7  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 GU7  CONST_17  C4    N3   C2   N1      0.00   0.0  0
 GU7  CONST_18  C10   N7   C8   N9    180.00   0.0  0
 GU7  CONST_19  O6    C6   C5   N7      0.00   0.0  0
 GU7  CONST_20  C10   N7   C5   C6      0.00   0.0  0
 GU7  CONST_21  N2    C2   N1   C6    180.00   0.0  0
 GU7  CONST_22  C4    C5   C6   O6    180.00   0.0  0
 GU7  CONST_23  C2    N1   C6   O6    180.00   0.0  0
 GU7  CONST_24  C4    N3   C2   N2    180.00   0.0  0
 GU7  CONST_25  C10   N7   C5   C4    180.00   0.0  0
 GU7  CONST_26  HC8   C8   N7   C5    180.00   0.0  0
 GU7  CONST_27  HN1   N1   C6   C5    180.00   0.0  0
 GU7  CONST_28  HN21  N2   C2   N1    180.00   0.0  0
 GU7  Var_01    C11   C10  N7   C8    101.86  30.0  2
 GU7  Var_02    N12   C11  C10  N7    177.66  30.0  3
 GU7  Var_03    C13   N12  C11  C10   173.99  30.0  3
 GU7  Var_04    C14   C13  N12  C11   158.08  30.0  3
 GU7  Var_05    O15   C14  C13  N12  -179.96  30.0  3
 GU7  Var_06    O17   C16  C13  N12   -63.61  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GU7  plan-1  N9    0.020
 GU7  plan-1  C8    0.020
 GU7  plan-1  N7    0.020
 GU7  plan-1  C5    0.020
 GU7  plan-1  C6    0.020
 GU7  plan-1  O6    0.020
 GU7  plan-1  N1    0.020
 GU7  plan-1  C2    0.020
 GU7  plan-1  N2    0.020
 GU7  plan-1  N3    0.020
 GU7  plan-1  C4    0.020
 GU7  plan-1  C10   0.020
 GU7  plan-1  HC8   0.020
 GU7  plan-1  HN1   0.020
 GU7  plan-2  C2    0.020
 GU7  plan-2  N2    0.020
 GU7  plan-2  HN21  0.020
 GU7  plan-2  HN22  0.020

